CID 131667614

Dtxsid50891627

Structural Information

Molecular Formula

C₁₆H₂₂ClN₃O₂

SMILES

CC(C)(CO)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O

InChI

InChI=1S/C16H22ClN3O2/c1-15(2,10-21)16(22,9-20-12-18-11-19-20)8-7-13-3-5-14(17)6-4-13/h3-6,11-12,21-22H,7-10H2,1-2H3

InChIKey

OIKHXEKXIIAQKY-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 323.14005 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	324.147326	178.1
[M+Na]+	346.129268	184.9
[M-H]-	322.132774	178.0
[M+NH4]+	341.173873	189.4
[M+K]+	362.103208	179.1
[M+H-H2O]+	306.137310	169.8
[M+HCOO]-	368.138251	187.9
[M+CH3COO]-	382.153901	200.7
[M+Na-2H]-	344.114716	182.1
[M]+	323.13950142	180.4
[M]-	323.14059858	180.4

Literature stripe

literature stripe

Patent stripe

patents stripe